Access to the full text of the published version may require a subscription. The clusters adsorb strongly at the surface giving adsorption energies from -2.7 eV to -6.7 eV. The resulting structures show a large number of new Ti-O bonds created between the cluster and the surface, so that the new bonds enhance the stability. The electronic density of states (EDOS) shows that the valence band edge is shifted upwards, due to new nanocluster derived states in this region, while the conduction band is unchanged and composed of the Ti 3d states from the surface. This 20 reduces the band gap over bare TiO 2 , potentially shifting light absorption into the visible region. The valence and conduction band composition of these heterostructures will favour spatial separation of electrons and holes after light excitation, thus giving improved photocatalytic properties in these novel structures.
Rights © The Royal Society of Chemistry 2013. This is the Accepted
Manuscript version of a published work that appeared in final form25